3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol

C34H32N4O — CID 68769805

IUPAC3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccn(Cc2ccccn2)n1
InChIInChI=1S/C34H32N4O/c39-33-20-22-37(25-27(33)24-31-19-23-38(36-31)26-32-18-10-11-21-35-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,21,23-24,33,39H,20,22,25-26H2
InChIKeyHKWXOHIXAZRFDR-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.77
Rot. Bonds7

About 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol

3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol (PubChem CID 68769805) has the molecular formula C34H32N4O and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol.

Molecular Properties

Compound Name3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
PubChem CID68769805
Molecular FormulaC34H32N4O
Molecular Weight512.66 g/mol
Exact Mass512.26
IUPAC Name3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccn(Cc2ccccn2)n1
InChIInChI=1S/C34H32N4O/c39-33-20-22-37(25-27(33)24-31-19-23-38(36-31)26-32-18-10-11-21-35-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,21,23-24,33,39H,20,22,25-26H2
InChIKeyHKWXOHIXAZRFDR-UHFFFAOYSA-N
XLogP5.77
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate
CID 23138893
tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23139089
tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 23138533
ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 23138761
ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate
CID 68766284
2-[(3-phenylpyrazol-1-yl)methyl]pyridine
CID 118497014
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
2-[(4-bromopiperidin-1-yl)methyl]pyridine
CID 80680400
S-[3-(pyridin-3-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90831372
4-phenyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide
CID 51101514
[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]methanol
CID 94336697
1-(pyridin-2-ylmethyl)pyrrolidine-3-carbaldehyde
CID 102548691

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The IUPAC name of 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol (CID 68769805) is 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol.
What is the SMILES notation for 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The canonical SMILES for 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol is OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccn(Cc2ccccn2)n1.
What is the InChIKey of 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The InChIKey is HKWXOHIXAZRFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O/c39-33-20-22-37(25-27(33)24-31-19-23-38(36-31)26-32-18-10-11-21-35-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,21,23-24,33,39H,20,22,25-26H2.
What are the key properties of 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol has a molecular weight of 512.66 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol is sourced from PubChem (CID 68769805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).